GENERAL INFO
| Title: | Acequinocyl_CONF97_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345296 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.361659 |
| O1 | C27 | 1.360985 |
| O2 | C18 | 1.209266 |
| O3 | C22 | 1.207658 |
| O4 | C27 | 1.192742 |
| C5 | H30 | 1.094955 |
| C5 | H29 | 1.094102 |
| C5 | C7 | 1.523486 |
| C5 | C6 | 1.527782 |
| C6 | C8 | 1.527107 |
| C6 | H31 | 1.094737 |
| C6 | H32 | 1.094971 |
| C7 | C9 | 1.524867 |
| C7 | H34 | 1.089100 |
| C7 | H33 | 1.095895 |
| C8 | C10 | 1.524766 |
| C8 | H35 | 1.094083 |
| C8 | H36 | 1.094702 |
| C9 | C11 | 1.529790 |
| C9 | H37 | 1.094156 |
| C9 | H38 | 1.094895 |
| C10 | C12 | 1.525287 |
| C10 | H40 | 1.095984 |
| C10 | H39 | 1.093813 |
| C11 | H42 | 1.091679 |
| C11 | H41 | 1.092774 |
| C11 | C13 | 1.538655 |
| C12 | C14 | 1.526644 |
| C12 | H43 | 1.096413 |
| C12 | H44 | 1.093259 |
| C13 | C15 | 1.495932 |
| C13 | H46 | 1.092772 |
| C13 | H45 | 1.089726 |
| C14 | C16 | 1.525254 |
| C14 | H48 | 1.094662 |
| C14 | H47 | 1.095684 |
| C15 | C17 | 1.339394 |
| C15 | C18 | 1.489137 |
| C16 | C21 | 1.521970 |
| C16 | H50 | 1.095359 |
| C16 | H49 | 1.093283 |
| C17 | C22 | 1.485748 |
| C18 | C19 | 1.485542 |
| C19 | C23 | 1.389297 |
| C19 | C20 | 1.393250 |
| C20 | C24 | 1.388914 |
| C20 | C22 | 1.477372 |
| C21 | H52 | 1.091240 |
| C21 | H53 | 1.090374 |
| C21 | H51 | 1.091181 |
| C23 | H54 | 1.081420 |
| C23 | C25 | 1.385101 |
| C24 | H55 | 1.081429 |
| C24 | C26 | 1.384338 |
| C25 | H56 | 1.081965 |
| C25 | C26 | 1.389361 |
| C26 | H57 | 1.081733 |
| C27 | C28 | 1.494856 |
| C28 | H58 | 1.088970 |
| C28 | H60 | 1.085811 |
| C28 | H59 | 1.091009 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86934155 | Eh |
| Nuclear Repulsion | 2794.97241282 | Eh |
| Electronic Energy | -4029.84175438 | Eh |
| One Electron Energy | -7235.74987446 | Eh |
| Two Electron Energy | 3205.90812009 | Eh |
| Potential Energy | -2464.21385863 | Eh |
| Kinetic Energy | 1229.34451707 | Eh |
| Virial Ratio | 2.00449412 | |
| Dispersion correction | -0.036707068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.18130 | 25.25437 | 0.07307 |
| y | -0.86314 | 0.75609 | -0.10705 |
| z | 31.34345 | -31.46166 | -0.11821 |
| μ [Debye] | 0.44588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86934155 | Eh |
| Final Single Point Energy | -1234.90604862 | |
| Nuclear Repulsion | 2794.97241282 | Eh |
| Dispersion correction | -0.036707068 | Eh |
Report data
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